methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate

C17H15NO6 — CID 91864085

IUPACmethyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2cccc([N+](=O)[O-])c2)ccc1C(C)=O
InChIInChI=1S/C17H15NO6/c1-11(19)15-7-6-14(9-16(15)17(20)23-2)24-10-12-4-3-5-13(8-12)18(21)22/h3-9H,10H2,1-2H3
InChIKeyNNUUAZSRFFENOC-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate

methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate (PubChem CID 91864085) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
PubChem CID91864085
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2cccc([N+](=O)[O-])c2)ccc1C(C)=O
InChIInChI=1S/C17H15NO6/c1-11(19)15-7-6-14(9-16(15)17(20)23-2)24-10-12-4-3-5-13(8-12)18(21)22/h3-9H,10H2,1-2H3
InChIKeyNNUUAZSRFFENOC-UHFFFAOYSA-N
XLogP3.16
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate?
The IUPAC name of methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate (CID 91864085) is methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate?
The canonical SMILES for methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate is COC(=O)c1cc(OCc2cccc([N+](=O)[O-])c2)ccc1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate?
The InChIKey is NNUUAZSRFFENOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11(19)15-7-6-14(9-16(15)17(20)23-2)24-10-12-4-3-5-13(8-12)18(21)22/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate?
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate has a molecular weight of 329.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 91864085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).